N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide

C17H18FN3O4S — CID 122616096

IUPACN-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(N)ccc2O1
InChIInChI=1S/C17H18FN3O4S/c1-11(22)20-9-14-10-21(16-8-13(19)4-7-17(16)25-14)26(23,24)15-5-2-12(18)3-6-15/h2-8,14H,9-10,19H2,1H3,(H,20,22)
InChIKeyXRUAPVFIVMJQGI-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.50
Rot. Bonds4

About N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide

N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide (PubChem CID 122616096) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
PubChem CID122616096
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC NameN-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(N)ccc2O1
InChIInChI=1S/C17H18FN3O4S/c1-11(22)20-9-14-10-21(16-8-13(19)4-7-17(16)25-14)26(23,24)15-5-2-12(18)3-6-15/h2-8,14H,9-10,19H2,1H3,(H,20,22)
InChIKeyXRUAPVFIVMJQGI-UHFFFAOYSA-N
XLogP1.50
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181097
(1,1,1-trifluoro-2-phenylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181077
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614908
[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181020
[(2S)-2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616245
[2-[[(4-ethylsulfonylbenzoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615892
[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615956
tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate
CID 69092215
[2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615954
[4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616072
[(2S)-2-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616162
[4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616107

Frequently Asked Questions

What is the IUPAC name of N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?
The IUPAC name of N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide (CID 122616096) is N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide is CC(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(N)ccc2O1.
What is the InChIKey of N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?
The InChIKey is XRUAPVFIVMJQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c1-11(22)20-9-14-10-21(16-8-13(19)4-7-17(16)25-14)26(23,24)15-5-2-12(18)3-6-15/h2-8,14H,9-10,19H2,1H3,(H,20,22).
What are the key properties of N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide?
N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide has a molecular weight of 379.41 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide is sourced from PubChem (CID 122616096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).